USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 58 CYS SG : rot 167:sc= -0.189 USER MOD Set 1.2: A 61 CYS SG : rot -70:sc= -0.154 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -2.81! C(o=-5.9!,f=-11!) USER MOD Set 1.4: A 71 CYS SG : rot 62:sc= -2.77 USER MOD Single : A 62 LYS NZ :NH3+ -165:sc= -0.0012 (180deg=-0.273) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -3.43! K(o=-3.4!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 57 3.102 -5.764 -6.853 1.00 0.00 N ATOM 37 CA LEU A 57 3.114 -7.137 -7.327 1.00 0.00 C ATOM 38 C LEU A 57 4.555 -7.558 -7.621 1.00 0.00 C ATOM 39 O LEU A 57 5.334 -6.779 -8.167 1.00 0.00 O ATOM 40 CB LEU A 57 2.170 -7.300 -8.521 1.00 0.00 C ATOM 41 CG LEU A 57 1.843 -8.739 -8.925 1.00 0.00 C ATOM 42 CD1 LEU A 57 1.425 -9.569 -7.709 1.00 0.00 C ATOM 43 CD2 LEU A 57 0.787 -8.771 -10.032 1.00 0.00 C ATOM 0 HA LEU A 57 2.736 -7.809 -6.557 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.236 -6.786 -8.293 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.611 -6.794 -9.380 1.00 0.00 H new ATOM 0 HG LEU A 57 2.747 -9.194 -9.329 1.00 0.00 H new ATOM 0 HD11 LEU A 57 1.198 -10.587 -8.024 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.238 -9.586 -6.983 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.540 -9.125 -7.252 1.00 0.00 H new ATOM 0 HD21 LEU A 57 0.573 -9.805 -10.301 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.126 -8.291 -9.678 1.00 0.00 H new ATOM 0 HD23 LEU A 57 1.161 -8.239 -10.907 1.00 0.00 H new ATOM 55 N CYS A 58 4.866 -8.790 -7.245 1.00 0.00 N ATOM 56 CA CYS A 58 6.200 -9.324 -7.461 1.00 0.00 C ATOM 57 C CYS A 58 6.197 -10.107 -8.776 1.00 0.00 C ATOM 58 O CYS A 58 5.599 -11.178 -8.864 1.00 0.00 O ATOM 59 CB CYS A 58 6.662 -10.187 -6.285 1.00 0.00 C ATOM 60 SG CYS A 58 8.375 -10.764 -6.567 1.00 0.00 S ATOM 0 H CYS A 58 4.217 -9.434 -6.792 1.00 0.00 H new ATOM 0 HA CYS A 58 6.915 -8.504 -7.528 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.611 -9.613 -5.360 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.996 -11.042 -6.167 1.00 0.00 H new ATOM 0 HG CYS A 58 8.858 -11.247 -5.461 1.00 0.00 H new ATOM 65 N PRO A 59 6.890 -9.527 -9.792 1.00 0.00 N ATOM 66 CA PRO A 59 6.973 -10.158 -11.098 1.00 0.00 C ATOM 67 C PRO A 59 7.937 -11.346 -11.073 1.00 0.00 C ATOM 68 O PRO A 59 8.106 -12.035 -12.078 1.00 0.00 O ATOM 69 CB PRO A 59 7.418 -9.053 -12.042 1.00 0.00 C ATOM 70 CG PRO A 59 8.014 -7.967 -11.161 1.00 0.00 C ATOM 71 CD PRO A 59 7.611 -8.259 -9.725 1.00 0.00 C ATOM 0 HA PRO A 59 6.022 -10.581 -11.421 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.153 -9.423 -12.757 1.00 0.00 H new ATOM 0 HB3 PRO A 59 6.576 -8.670 -12.619 1.00 0.00 H new ATOM 0 HG2 PRO A 59 9.100 -7.950 -11.257 1.00 0.00 H new ATOM 0 HG3 PRO A 59 7.652 -6.986 -11.467 1.00 0.00 H new ATOM 0 HD2 PRO A 59 8.484 -8.334 -9.076 1.00 0.00 H new ATOM 0 HD3 PRO A 59 6.981 -7.466 -9.322 1.00 0.00 H new ATOM 79 N ARG A 60 8.544 -11.550 -9.913 1.00 0.00 N ATOM 80 CA ARG A 60 9.486 -12.643 -9.743 1.00 0.00 C ATOM 81 C ARG A 60 8.746 -13.930 -9.374 1.00 0.00 C ATOM 82 O ARG A 60 8.747 -14.893 -10.140 1.00 0.00 O ATOM 83 CB ARG A 60 10.511 -12.322 -8.653 1.00 0.00 C ATOM 84 CG ARG A 60 11.058 -10.903 -8.816 1.00 0.00 C ATOM 85 CD ARG A 60 12.065 -10.832 -9.967 1.00 0.00 C ATOM 86 NE ARG A 60 13.355 -10.296 -9.478 1.00 0.00 N ATOM 87 CZ ARG A 60 14.286 -9.744 -10.268 1.00 0.00 C ATOM 88 NH1 ARG A 60 14.077 -9.652 -11.588 1.00 0.00 N ATOM 89 NH2 ARG A 60 15.428 -9.285 -9.737 1.00 0.00 N ATOM 0 H ARG A 60 8.402 -10.977 -9.082 1.00 0.00 H new ATOM 0 HA ARG A 60 10.009 -12.780 -10.689 1.00 0.00 H new ATOM 0 HB2 ARG A 60 10.048 -12.427 -7.672 1.00 0.00 H new ATOM 0 HB3 ARG A 60 11.331 -13.039 -8.697 1.00 0.00 H new ATOM 0 HG2 ARG A 60 10.236 -10.212 -9.004 1.00 0.00 H new ATOM 0 HG3 ARG A 60 11.536 -10.585 -7.890 1.00 0.00 H new ATOM 0 HD2 ARG A 60 12.212 -11.824 -10.394 1.00 0.00 H new ATOM 0 HD3 ARG A 60 11.676 -10.197 -10.763 1.00 0.00 H new ATOM 0 HE ARG A 60 13.547 -10.350 -8.478 1.00 0.00 H new ATOM 0 HH11 ARG A 60 13.209 -10.002 -11.992 1.00 0.00 H new ATOM 0 HH12 ARG A 60 14.786 -9.232 -12.189 1.00 0.00 H new ATOM 0 HH21 ARG A 60 15.588 -9.356 -8.732 1.00 0.00 H new ATOM 0 HH22 ARG A 60 16.137 -8.865 -10.338 1.00 0.00 H new ATOM 103 N CYS A 61 8.131 -13.905 -8.201 1.00 0.00 N ATOM 104 CA CYS A 61 7.388 -15.058 -7.721 1.00 0.00 C ATOM 105 C CYS A 61 5.965 -14.979 -8.279 1.00 0.00 C ATOM 106 O CYS A 61 5.404 -15.989 -8.702 1.00 0.00 O ATOM 107 CB CYS A 61 7.398 -15.142 -6.193 1.00 0.00 C ATOM 108 SG CYS A 61 6.547 -13.687 -5.481 1.00 0.00 S ATOM 0 H CYS A 61 8.132 -13.105 -7.569 1.00 0.00 H new ATOM 0 HA CYS A 61 7.865 -15.973 -8.073 1.00 0.00 H new ATOM 0 HB2 CYS A 61 6.904 -16.058 -5.868 1.00 0.00 H new ATOM 0 HB3 CYS A 61 8.425 -15.187 -5.830 1.00 0.00 H new ATOM 0 HG CYS A 61 7.268 -12.623 -5.678 1.00 0.00 H new ATOM 113 N LYS A 62 5.423 -13.770 -8.261 1.00 0.00 N ATOM 114 CA LYS A 62 4.077 -13.547 -8.760 1.00 0.00 C ATOM 115 C LYS A 62 3.078 -14.284 -7.866 1.00 0.00 C ATOM 116 O LYS A 62 2.131 -14.895 -8.360 1.00 0.00 O ATOM 117 CB LYS A 62 3.982 -13.933 -10.238 1.00 0.00 C ATOM 118 CG LYS A 62 3.016 -13.010 -10.984 1.00 0.00 C ATOM 119 CD LYS A 62 3.551 -12.668 -12.376 1.00 0.00 C ATOM 120 CE LYS A 62 3.457 -11.164 -12.645 1.00 0.00 C ATOM 121 NZ LYS A 62 4.477 -10.750 -13.635 1.00 0.00 N ATOM 0 H LYS A 62 5.891 -12.935 -7.909 1.00 0.00 H new ATOM 0 HA LYS A 62 3.825 -12.488 -8.715 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.970 -13.879 -10.696 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.646 -14.966 -10.327 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.042 -13.492 -11.073 1.00 0.00 H new ATOM 0 HG3 LYS A 62 2.868 -12.094 -10.412 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.588 -12.992 -12.461 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.984 -13.212 -13.131 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.462 -10.916 -13.014 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.599 -10.613 -11.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.575 -9.715 -13.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.390 -11.188 -13.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.184 -11.056 -14.585 1.00 0.00 H new ATOM 135 N LYS A 63 3.322 -14.201 -6.567 1.00 0.00 N ATOM 136 CA LYS A 63 2.455 -14.853 -5.600 1.00 0.00 C ATOM 137 C LYS A 63 2.180 -13.893 -4.440 1.00 0.00 C ATOM 138 O LYS A 63 1.953 -14.327 -3.312 1.00 0.00 O ATOM 139 CB LYS A 63 3.052 -16.192 -5.162 1.00 0.00 C ATOM 140 CG LYS A 63 3.100 -17.179 -6.330 1.00 0.00 C ATOM 141 CD LYS A 63 3.885 -18.437 -5.952 1.00 0.00 C ATOM 142 CE LYS A 63 3.403 -19.646 -6.756 1.00 0.00 C ATOM 143 NZ LYS A 63 3.913 -19.582 -8.144 1.00 0.00 N ATOM 0 H LYS A 63 4.107 -13.692 -6.161 1.00 0.00 H new ATOM 0 HA LYS A 63 1.492 -15.092 -6.052 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.058 -16.036 -4.772 1.00 0.00 H new ATOM 0 HB3 LYS A 63 2.457 -16.612 -4.351 1.00 0.00 H new ATOM 0 HG2 LYS A 63 2.086 -17.453 -6.622 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.563 -16.703 -7.194 1.00 0.00 H new ATOM 0 HD2 LYS A 63 4.948 -18.275 -6.133 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.770 -18.635 -4.886 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.742 -20.566 -6.280 1.00 0.00 H new ATOM 0 HE3 LYS A 63 2.313 -19.674 -6.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 3.577 -20.410 -8.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 3.568 -18.714 -8.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 4.953 -19.577 -8.132 1.00 0.00 H new ATOM 157 N GLY A 64 2.209 -12.607 -4.758 1.00 0.00 N ATOM 158 CA GLY A 64 1.965 -11.583 -3.757 1.00 0.00 C ATOM 159 C GLY A 64 2.525 -10.232 -4.208 1.00 0.00 C ATOM 160 O GLY A 64 3.034 -10.107 -5.320 1.00 0.00 O ATOM 0 H GLY A 64 2.398 -12.251 -5.695 1.00 0.00 H new ATOM 0 HA2 GLY A 64 0.894 -11.495 -3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 64 2.425 -11.875 -2.813 1.00 0.00 H new ATOM 164 N TYR A 65 2.413 -9.255 -3.319 1.00 0.00 N ATOM 165 CA TYR A 65 2.901 -7.918 -3.612 1.00 0.00 C ATOM 166 C TYR A 65 4.065 -7.547 -2.691 1.00 0.00 C ATOM 167 O TYR A 65 3.872 -7.331 -1.496 1.00 0.00 O ATOM 168 CB TYR A 65 1.730 -6.973 -3.340 1.00 0.00 C ATOM 169 CG TYR A 65 0.651 -6.990 -4.425 1.00 0.00 C ATOM 170 CD1 TYR A 65 -0.311 -7.979 -4.426 1.00 0.00 C ATOM 171 CD2 TYR A 65 0.640 -6.016 -5.403 1.00 0.00 C ATOM 172 CE1 TYR A 65 -1.326 -7.995 -5.447 1.00 0.00 C ATOM 173 CE2 TYR A 65 -0.375 -6.032 -6.424 1.00 0.00 C ATOM 174 CZ TYR A 65 -1.308 -7.021 -6.396 1.00 0.00 C ATOM 175 OH TYR A 65 -2.266 -7.037 -7.360 1.00 0.00 O ATOM 0 H TYR A 65 1.992 -9.363 -2.396 1.00 0.00 H new ATOM 0 HA TYR A 65 3.258 -7.856 -4.640 1.00 0.00 H new ATOM 0 HB2 TYR A 65 1.275 -7.240 -2.386 1.00 0.00 H new ATOM 0 HB3 TYR A 65 2.112 -5.957 -3.238 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -0.303 -8.741 -3.661 1.00 0.00 H new ATOM 0 HD2 TYR A 65 1.393 -5.242 -5.402 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -2.085 -8.763 -5.459 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -0.395 -5.276 -7.195 1.00 0.00 H new ATOM 0 HH TYR A 65 -2.130 -6.281 -7.969 1.00 0.00 H new ATOM 185 N HIS A 66 5.249 -7.483 -3.283 1.00 0.00 N ATOM 186 CA HIS A 66 6.444 -7.141 -2.531 1.00 0.00 C ATOM 187 C HIS A 66 7.604 -6.892 -3.497 1.00 0.00 C ATOM 188 O HIS A 66 7.529 -7.256 -4.670 1.00 0.00 O ATOM 189 CB HIS A 66 6.759 -8.219 -1.492 1.00 0.00 C ATOM 190 CG HIS A 66 6.923 -9.603 -2.072 1.00 0.00 C ATOM 191 ND1 HIS A 66 6.120 -10.669 -1.707 1.00 0.00 N ATOM 192 CD2 HIS A 66 7.805 -10.083 -2.995 1.00 0.00 C ATOM 193 CE1 HIS A 66 6.510 -11.738 -2.386 1.00 0.00 C ATOM 194 NE2 HIS A 66 7.555 -11.373 -3.183 1.00 0.00 N ATOM 0 H HIS A 66 5.406 -7.662 -4.275 1.00 0.00 H new ATOM 0 HA HIS A 66 6.276 -6.219 -1.974 1.00 0.00 H new ATOM 0 HB2 HIS A 66 7.674 -7.946 -0.966 1.00 0.00 H new ATOM 0 HB3 HIS A 66 5.960 -8.239 -0.751 1.00 0.00 H new ATOM 0 HD1 HIS A 66 5.357 -10.637 -1.030 1.00 0.00 H new ATOM 0 HD2 HIS A 66 8.576 -9.511 -3.489 1.00 0.00 H new ATOM 0 HE1 HIS A 66 6.077 -12.725 -2.320 1.00 0.00 H new ATOM 202 N TRP A 67 8.651 -6.275 -2.968 1.00 0.00 N ATOM 203 CA TRP A 67 9.825 -5.973 -3.769 1.00 0.00 C ATOM 204 C TRP A 67 10.629 -7.265 -3.935 1.00 0.00 C ATOM 205 O TRP A 67 10.644 -8.109 -3.041 1.00 0.00 O ATOM 206 CB TRP A 67 10.639 -4.839 -3.143 1.00 0.00 C ATOM 207 CG TRP A 67 9.983 -3.462 -3.265 1.00 0.00 C ATOM 208 CD1 TRP A 67 9.117 -2.883 -2.422 1.00 0.00 C ATOM 209 CD2 TRP A 67 10.178 -2.508 -4.330 1.00 0.00 C ATOM 210 NE1 TRP A 67 8.740 -1.632 -2.864 1.00 0.00 N ATOM 211 CE2 TRP A 67 9.406 -1.396 -4.061 1.00 0.00 C ATOM 212 CE3 TRP A 67 10.980 -2.582 -5.482 1.00 0.00 C ATOM 213 CZ2 TRP A 67 9.360 -0.275 -4.898 1.00 0.00 C ATOM 214 CZ3 TRP A 67 10.922 -1.453 -6.309 1.00 0.00 C ATOM 215 CH2 TRP A 67 10.150 -0.326 -6.052 1.00 0.00 C ATOM 0 H TRP A 67 8.710 -5.976 -1.995 1.00 0.00 H new ATOM 0 HA TRP A 67 9.536 -5.613 -4.756 1.00 0.00 H new ATOM 0 HB2 TRP A 67 10.801 -5.061 -2.088 1.00 0.00 H new ATOM 0 HB3 TRP A 67 11.620 -4.806 -3.616 1.00 0.00 H new ATOM 0 HD1 TRP A 67 8.759 -3.339 -1.511 1.00 0.00 H new ATOM 0 HE1 TRP A 67 8.092 -0.997 -2.398 1.00 0.00 H new ATOM 0 HE3 TRP A 67 11.593 -3.441 -5.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 8.747 0.584 -4.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 11.519 -1.459 -7.209 1.00 0.00 H new ATOM 0 HH2 TRP A 67 10.160 0.507 -6.740 1.00 0.00 H new ATOM 226 N LYS A 68 11.277 -7.377 -5.084 1.00 0.00 N ATOM 227 CA LYS A 68 12.081 -8.551 -5.379 1.00 0.00 C ATOM 228 C LYS A 68 12.992 -8.852 -4.187 1.00 0.00 C ATOM 229 O LYS A 68 13.028 -9.979 -3.697 1.00 0.00 O ATOM 230 CB LYS A 68 12.834 -8.368 -6.698 1.00 0.00 C ATOM 231 CG LYS A 68 13.667 -7.085 -6.680 1.00 0.00 C ATOM 232 CD LYS A 68 13.823 -6.513 -8.091 1.00 0.00 C ATOM 233 CE LYS A 68 13.210 -5.115 -8.186 1.00 0.00 C ATOM 234 NZ LYS A 68 12.838 -4.806 -9.585 1.00 0.00 N ATOM 0 H LYS A 68 11.262 -6.674 -5.823 1.00 0.00 H new ATOM 0 HA LYS A 68 11.443 -9.423 -5.522 1.00 0.00 H new ATOM 0 HB2 LYS A 68 13.484 -9.226 -6.872 1.00 0.00 H new ATOM 0 HB3 LYS A 68 12.124 -8.333 -7.524 1.00 0.00 H new ATOM 0 HG2 LYS A 68 13.190 -6.347 -6.035 1.00 0.00 H new ATOM 0 HG3 LYS A 68 14.650 -7.291 -6.256 1.00 0.00 H new ATOM 0 HD2 LYS A 68 14.880 -6.469 -8.355 1.00 0.00 H new ATOM 0 HD3 LYS A 68 13.342 -7.175 -8.811 1.00 0.00 H new ATOM 0 HE2 LYS A 68 12.329 -5.054 -7.547 1.00 0.00 H new ATOM 0 HE3 LYS A 68 13.921 -4.374 -7.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 12.423 -3.853 -9.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 13.686 -4.844 -10.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 12.143 -5.503 -9.921 1.00 0.00 H new ATOM 248 N SER A 69 13.707 -7.823 -3.755 1.00 0.00 N ATOM 249 CA SER A 69 14.616 -7.962 -2.630 1.00 0.00 C ATOM 250 C SER A 69 13.828 -8.279 -1.357 1.00 0.00 C ATOM 251 O SER A 69 14.342 -8.937 -0.453 1.00 0.00 O ATOM 252 CB SER A 69 15.451 -6.695 -2.436 1.00 0.00 C ATOM 253 OG SER A 69 14.639 -5.560 -2.145 1.00 0.00 O ATOM 0 H SER A 69 13.675 -6.889 -4.164 1.00 0.00 H new ATOM 0 HA SER A 69 15.299 -8.785 -2.842 1.00 0.00 H new ATOM 0 HB2 SER A 69 16.162 -6.850 -1.624 1.00 0.00 H new ATOM 0 HB3 SER A 69 16.033 -6.503 -3.337 1.00 0.00 H new ATOM 0 HG SER A 69 15.209 -4.772 -2.026 1.00 0.00 H new ATOM 259 N GLU A 70 12.595 -7.797 -1.328 1.00 0.00 N ATOM 260 CA GLU A 70 11.731 -8.021 -0.180 1.00 0.00 C ATOM 261 C GLU A 70 11.039 -9.381 -0.294 1.00 0.00 C ATOM 262 O GLU A 70 10.422 -9.849 0.661 1.00 0.00 O ATOM 263 CB GLU A 70 10.706 -6.894 -0.038 1.00 0.00 C ATOM 264 CG GLU A 70 11.356 -5.631 0.530 1.00 0.00 C ATOM 265 CD GLU A 70 11.240 -5.592 2.055 1.00 0.00 C ATOM 266 OE1 GLU A 70 10.224 -6.116 2.560 1.00 0.00 O ATOM 267 OE2 GLU A 70 12.169 -5.038 2.681 1.00 0.00 O ATOM 0 H GLU A 70 12.173 -7.252 -2.080 1.00 0.00 H new ATOM 0 HA GLU A 70 12.347 -8.023 0.719 1.00 0.00 H new ATOM 0 HB2 GLU A 70 10.264 -6.674 -1.010 1.00 0.00 H new ATOM 0 HB3 GLU A 70 9.895 -7.215 0.615 1.00 0.00 H new ATOM 0 HG2 GLU A 70 12.406 -5.597 0.241 1.00 0.00 H new ATOM 0 HG3 GLU A 70 10.879 -4.749 0.103 1.00 0.00 H new ATOM 274 N CYS A 71 11.165 -9.976 -1.471 1.00 0.00 N ATOM 275 CA CYS A 71 10.559 -11.273 -1.723 1.00 0.00 C ATOM 276 C CYS A 71 10.960 -12.219 -0.589 1.00 0.00 C ATOM 277 O CYS A 71 12.145 -12.481 -0.385 1.00 0.00 O ATOM 278 CB CYS A 71 10.953 -11.826 -3.094 1.00 0.00 C ATOM 279 SG CYS A 71 10.031 -13.369 -3.435 1.00 0.00 S ATOM 0 H CYS A 71 11.678 -9.584 -2.261 1.00 0.00 H new ATOM 0 HA CYS A 71 9.474 -11.172 -1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 71 10.741 -11.088 -3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 71 12.025 -12.019 -3.123 1.00 0.00 H new ATOM 0 HG CYS A 71 8.757 -13.114 -3.474 1.00 0.00 H new ATOM 284 N LYS A 72 9.951 -12.705 0.119 1.00 0.00 N ATOM 285 CA LYS A 72 10.184 -13.616 1.226 1.00 0.00 C ATOM 286 C LYS A 72 9.695 -15.014 0.843 1.00 0.00 C ATOM 287 O LYS A 72 9.627 -15.905 1.688 1.00 0.00 O ATOM 288 CB LYS A 72 9.551 -13.073 2.509 1.00 0.00 C ATOM 289 CG LYS A 72 10.063 -13.830 3.736 1.00 0.00 C ATOM 290 CD LYS A 72 8.928 -14.104 4.724 1.00 0.00 C ATOM 291 CE LYS A 72 9.129 -13.320 6.023 1.00 0.00 C ATOM 292 NZ LYS A 72 8.549 -11.964 5.904 1.00 0.00 N ATOM 0 H LYS A 72 8.970 -12.485 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 72 11.251 -13.697 1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 72 9.779 -12.012 2.611 1.00 0.00 H new ATOM 0 HB3 LYS A 72 8.466 -13.161 2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 72 10.514 -14.772 3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 72 10.844 -13.249 4.226 1.00 0.00 H new ATOM 0 HD2 LYS A 72 7.975 -13.829 4.273 1.00 0.00 H new ATOM 0 HD3 LYS A 72 8.881 -15.171 4.943 1.00 0.00 H new ATOM 0 HE2 LYS A 72 8.660 -13.851 6.852 1.00 0.00 H new ATOM 0 HE3 LYS A 72 10.193 -13.249 6.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 8.694 -11.445 6.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 9.015 -11.454 5.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 7.530 -12.038 5.708 1.00 0.00 H new ATOM 306 N SER A 73 9.368 -15.163 -0.432 1.00 0.00 N ATOM 307 CA SER A 73 8.888 -16.437 -0.938 1.00 0.00 C ATOM 308 C SER A 73 10.045 -17.435 -1.027 1.00 0.00 C ATOM 309 O SER A 73 11.210 -17.041 -1.024 1.00 0.00 O ATOM 310 CB SER A 73 8.224 -16.272 -2.307 1.00 0.00 C ATOM 311 OG SER A 73 6.814 -16.471 -2.244 1.00 0.00 O ATOM 0 H SER A 73 9.426 -14.422 -1.130 1.00 0.00 H new ATOM 0 HA SER A 73 8.139 -16.819 -0.244 1.00 0.00 H new ATOM 0 HB2 SER A 73 8.432 -15.274 -2.693 1.00 0.00 H new ATOM 0 HB3 SER A 73 8.659 -16.983 -3.009 1.00 0.00 H new ATOM 0 HG SER A 73 6.427 -16.355 -3.137 1.00 0.00 H new ATOM 317 N LYS A 74 9.682 -18.707 -1.102 1.00 0.00 N ATOM 318 CA LYS A 74 10.675 -19.764 -1.191 1.00 0.00 C ATOM 319 C LYS A 74 11.046 -19.988 -2.659 1.00 0.00 C ATOM 320 O LYS A 74 12.223 -20.110 -2.994 1.00 0.00 O ATOM 321 CB LYS A 74 10.180 -21.026 -0.483 1.00 0.00 C ATOM 322 CG LYS A 74 11.352 -21.909 -0.051 1.00 0.00 C ATOM 323 CD LYS A 74 11.632 -21.757 1.445 1.00 0.00 C ATOM 324 CE LYS A 74 13.075 -21.313 1.691 1.00 0.00 C ATOM 325 NZ LYS A 74 13.449 -21.527 3.107 1.00 0.00 N ATOM 0 H LYS A 74 8.714 -19.029 -1.103 1.00 0.00 H new ATOM 0 HA LYS A 74 11.588 -19.473 -0.672 1.00 0.00 H new ATOM 0 HB2 LYS A 74 9.588 -20.749 0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 74 9.524 -21.587 -1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 74 11.129 -22.951 -0.279 1.00 0.00 H new ATOM 0 HG3 LYS A 74 12.242 -21.641 -0.620 1.00 0.00 H new ATOM 0 HD2 LYS A 74 10.945 -21.028 1.875 1.00 0.00 H new ATOM 0 HD3 LYS A 74 11.448 -22.705 1.951 1.00 0.00 H new ATOM 0 HE2 LYS A 74 13.749 -21.872 1.042 1.00 0.00 H new ATOM 0 HE3 LYS A 74 13.186 -20.259 1.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 14.431 -21.220 3.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 12.817 -20.974 3.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 13.362 -22.537 3.340 1.00 0.00 H new ATOM 339 N PHE A 75 10.019 -20.035 -3.494 1.00 0.00 N ATOM 340 CA PHE A 75 10.221 -20.242 -4.918 1.00 0.00 C ATOM 341 C PHE A 75 9.544 -19.139 -5.734 1.00 0.00 C ATOM 342 O PHE A 75 8.712 -18.398 -5.213 1.00 0.00 O ATOM 343 CB PHE A 75 9.581 -21.587 -5.270 1.00 0.00 C ATOM 344 CG PHE A 75 10.385 -22.801 -4.799 1.00 0.00 C ATOM 345 CD1 PHE A 75 10.219 -23.278 -3.537 1.00 0.00 C ATOM 346 CD2 PHE A 75 11.266 -23.402 -5.643 1.00 0.00 C ATOM 347 CE1 PHE A 75 10.965 -24.405 -3.100 1.00 0.00 C ATOM 348 CE2 PHE A 75 12.011 -24.529 -5.206 1.00 0.00 C ATOM 349 CZ PHE A 75 11.845 -25.006 -3.944 1.00 0.00 C ATOM 0 H PHE A 75 9.044 -19.933 -3.212 1.00 0.00 H new ATOM 0 HA PHE A 75 11.286 -20.226 -5.149 1.00 0.00 H new ATOM 0 HB2 PHE A 75 8.585 -21.630 -4.829 1.00 0.00 H new ATOM 0 HB3 PHE A 75 9.454 -21.645 -6.351 1.00 0.00 H new ATOM 0 HD1 PHE A 75 9.520 -22.800 -2.867 1.00 0.00 H new ATOM 0 HD2 PHE A 75 11.399 -23.022 -6.645 1.00 0.00 H new ATOM 0 HE1 PHE A 75 10.833 -24.784 -2.097 1.00 0.00 H new ATOM 0 HE2 PHE A 75 12.710 -25.007 -5.876 1.00 0.00 H new ATOM 0 HZ PHE A 75 12.412 -25.863 -3.612 1.00 0.00 H new ATOM 359 N ASP A 76 9.926 -19.066 -7.001 1.00 0.00 N ATOM 360 CA ASP A 76 9.366 -18.066 -7.894 1.00 0.00 C ATOM 361 C ASP A 76 9.042 -18.716 -9.241 1.00 0.00 C ATOM 362 O ASP A 76 9.202 -19.924 -9.406 1.00 0.00 O ATOM 363 CB ASP A 76 10.361 -16.932 -8.144 1.00 0.00 C ATOM 364 CG ASP A 76 11.733 -17.376 -8.656 1.00 0.00 C ATOM 365 OD1 ASP A 76 12.435 -18.057 -7.878 1.00 0.00 O ATOM 366 OD2 ASP A 76 12.049 -17.024 -9.813 1.00 0.00 O ATOM 0 H ASP A 76 10.616 -19.683 -7.430 1.00 0.00 H new ATOM 0 HA ASP A 76 8.468 -17.661 -7.427 1.00 0.00 H new ATOM 0 HB2 ASP A 76 9.927 -16.241 -8.866 1.00 0.00 H new ATOM 0 HB3 ASP A 76 10.498 -16.378 -7.215 1.00 0.00 H new ATOM 371 N LYS A 77 8.592 -17.885 -10.170 1.00 0.00 N ATOM 372 CA LYS A 77 8.244 -18.364 -11.497 1.00 0.00 C ATOM 373 C LYS A 77 9.227 -19.460 -11.913 1.00 0.00 C ATOM 374 O LYS A 77 10.381 -19.458 -11.487 1.00 0.00 O ATOM 375 CB LYS A 77 8.169 -17.198 -12.485 1.00 0.00 C ATOM 376 CG LYS A 77 9.550 -16.877 -13.060 1.00 0.00 C ATOM 377 CD LYS A 77 9.781 -15.365 -13.120 1.00 0.00 C ATOM 378 CE LYS A 77 9.289 -14.788 -14.449 1.00 0.00 C ATOM 379 NZ LYS A 77 10.402 -14.701 -15.420 1.00 0.00 N ATOM 0 H LYS A 77 8.460 -16.883 -10.030 1.00 0.00 H new ATOM 0 HA LYS A 77 7.250 -18.812 -11.492 1.00 0.00 H new ATOM 0 HB2 LYS A 77 7.483 -17.446 -13.295 1.00 0.00 H new ATOM 0 HB3 LYS A 77 7.766 -16.318 -11.984 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.321 -17.342 -12.446 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.640 -17.302 -14.060 1.00 0.00 H new ATOM 0 HD2 LYS A 77 9.260 -14.881 -12.294 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.843 -15.150 -12.997 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.495 -15.416 -14.853 1.00 0.00 H new ATOM 0 HE3 LYS A 77 8.862 -13.798 -14.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 10.051 -14.307 -16.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 11.147 -14.084 -15.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 10.791 -15.651 -15.588 1.00 0.00 H new ATOM 393 N ASP A 78 8.734 -20.369 -12.741 1.00 0.00 N ATOM 394 CA ASP A 78 9.555 -21.469 -13.219 1.00 0.00 C ATOM 395 C ASP A 78 10.008 -22.317 -12.029 1.00 0.00 C ATOM 396 O ASP A 78 10.895 -23.159 -12.164 1.00 0.00 O ATOM 397 CB ASP A 78 10.805 -20.952 -13.935 1.00 0.00 C ATOM 398 CG ASP A 78 11.924 -21.982 -14.107 1.00 0.00 C ATOM 399 OD1 ASP A 78 12.766 -22.063 -13.187 1.00 0.00 O ATOM 400 OD2 ASP A 78 11.911 -22.664 -15.154 1.00 0.00 O ATOM 0 H ASP A 78 7.777 -20.367 -13.093 1.00 0.00 H new ATOM 0 HA ASP A 78 8.958 -22.058 -13.915 1.00 0.00 H new ATOM 0 HB2 ASP A 78 10.516 -20.584 -14.919 1.00 0.00 H new ATOM 0 HB3 ASP A 78 11.198 -20.100 -13.379 1.00 0.00 H new ATOM 405 N GLY A 79 9.379 -22.065 -10.891 1.00 0.00 N ATOM 406 CA GLY A 79 9.707 -22.795 -9.678 1.00 0.00 C ATOM 407 C GLY A 79 11.184 -22.624 -9.317 1.00 0.00 C ATOM 408 O GLY A 79 11.845 -23.583 -8.922 1.00 0.00 O ATOM 0 H GLY A 79 8.644 -21.366 -10.783 1.00 0.00 H new ATOM 0 HA2 GLY A 79 9.085 -22.440 -8.856 1.00 0.00 H new ATOM 0 HA3 GLY A 79 9.482 -23.853 -9.814 1.00 0.00 H new ATOM 412 N ASN A 80 11.658 -21.396 -9.465 1.00 0.00 N ATOM 413 CA ASN A 80 13.045 -21.087 -9.160 1.00 0.00 C ATOM 414 C ASN A 80 13.183 -20.812 -7.661 1.00 0.00 C ATOM 415 O ASN A 80 12.263 -20.290 -7.034 1.00 0.00 O ATOM 416 CB ASN A 80 13.510 -19.840 -9.914 1.00 0.00 C ATOM 417 CG ASN A 80 13.979 -20.196 -11.326 1.00 0.00 C ATOM 418 OD1 ASN A 80 15.007 -20.822 -11.528 1.00 0.00 O ATOM 419 ND2 ASN A 80 13.170 -19.764 -12.290 1.00 0.00 N ATOM 0 H ASN A 80 11.106 -20.603 -9.792 1.00 0.00 H new ATOM 0 HA ASN A 80 13.655 -21.939 -9.461 1.00 0.00 H new ATOM 0 HB2 ASN A 80 12.695 -19.119 -9.969 1.00 0.00 H new ATOM 0 HB3 ASN A 80 14.322 -19.362 -9.367 1.00 0.00 H new ATOM 0 HD21 ASN A 80 13.395 -19.952 -13.267 1.00 0.00 H new ATOM 0 HD22 ASN A 80 12.325 -19.245 -12.052 1.00 0.00 H new ATOM 426 N PRO A 81 14.372 -21.186 -7.116 1.00 0.00 N ATOM 427 CA PRO A 81 14.643 -20.986 -5.702 1.00 0.00 C ATOM 428 C PRO A 81 14.929 -19.513 -5.403 1.00 0.00 C ATOM 429 O PRO A 81 16.014 -19.015 -5.701 1.00 0.00 O ATOM 430 CB PRO A 81 15.821 -21.895 -5.395 1.00 0.00 C ATOM 431 CG PRO A 81 16.460 -22.217 -6.736 1.00 0.00 C ATOM 432 CD PRO A 81 15.485 -21.808 -7.828 1.00 0.00 C ATOM 0 HA PRO A 81 13.791 -21.235 -5.070 1.00 0.00 H new ATOM 0 HB2 PRO A 81 16.532 -21.402 -4.732 1.00 0.00 H new ATOM 0 HB3 PRO A 81 15.492 -22.804 -4.891 1.00 0.00 H new ATOM 0 HG2 PRO A 81 17.404 -21.683 -6.847 1.00 0.00 H new ATOM 0 HG3 PRO A 81 16.686 -23.281 -6.805 1.00 0.00 H new ATOM 0 HD2 PRO A 81 15.945 -21.112 -8.529 1.00 0.00 H new ATOM 0 HD3 PRO A 81 15.153 -22.670 -8.406 1.00 0.00 H new ATOM 440 N LEU A 82 13.938 -18.858 -4.817 1.00 0.00 N ATOM 441 CA LEU A 82 14.071 -17.452 -4.473 1.00 0.00 C ATOM 442 C LEU A 82 15.489 -17.187 -3.964 1.00 0.00 C ATOM 443 O LEU A 82 15.795 -17.454 -2.803 1.00 0.00 O ATOM 444 CB LEU A 82 12.976 -17.035 -3.489 1.00 0.00 C ATOM 445 CG LEU A 82 11.959 -16.017 -4.008 1.00 0.00 C ATOM 446 CD1 LEU A 82 12.642 -14.947 -4.863 1.00 0.00 C ATOM 447 CD2 LEU A 82 10.822 -16.712 -4.760 1.00 0.00 C ATOM 0 H LEU A 82 13.040 -19.274 -4.572 1.00 0.00 H new ATOM 0 HA LEU A 82 13.928 -16.829 -5.356 1.00 0.00 H new ATOM 0 HB2 LEU A 82 12.437 -17.929 -3.176 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.452 -16.622 -2.600 1.00 0.00 H new ATOM 0 HG LEU A 82 11.515 -15.510 -3.151 1.00 0.00 H new ATOM 0 HD11 LEU A 82 11.897 -14.236 -5.219 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.386 -14.423 -4.264 1.00 0.00 H new ATOM 0 HD13 LEU A 82 13.130 -15.419 -5.716 1.00 0.00 H new ATOM 0 HD21 LEU A 82 10.113 -15.966 -5.118 1.00 0.00 H new ATOM 0 HD22 LEU A 82 11.230 -17.262 -5.608 1.00 0.00 H new ATOM 0 HD23 LEU A 82 10.312 -17.404 -4.090 1.00 0.00 H new